GENERAL INFO

Title: 000239717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl3N2O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2324.48335574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 3.1173 0.4459 5.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1000 -163.0871 -142.1430 4.9860 -7.9423 -2.5823

JOB |

Energies

Energy Value Units
SCF Done: -2324.48326214 Eh
Zero-point correction 0.154285 Eh
Thermal correction to Energy 0.173984 Eh
Thermal correction to Enthalpy 0.174928 Eh
Thermal correction to Gibbs Free Energy 0.101779 Eh
Sum of electronic and zero-point Energies -2324.328977 Eh
Sum of electronic and thermal Energies -2324.309279 Eh
Sum of electronic and thermal Enthalpies -2324.308334 Eh
Sum of electronic and thermal Free Energies -2324.381483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0928 -2.5755 0.0786 5.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0105 -164.2233 -140.8811 -4.1589 3.2054 -3.4917

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